Compound information
- Natural Products
- ZC1080021
- Molecular Formula
- C12H11ClO
- Molecular Weight
- 206.049842652 g/mol
- Structure
-
- IUPAC Name
- (4S)-4-chloro-1-phenyl-hex-1-yn-3-one
- InChI
- InChI=1S/C12H11ClO/c1-2-11(13)12(14)9-8-10-6-4-3-5-7-10/h3-7,11H,2H2,1H3/t11-/m0/s1
- InChI Key
- XOPVZFREPCKSIF-NSHDSACASA-N
- SMILES
- CC[C@H](Cl)C(=O)C#Cc1ccccc1
- Source
- ZINC000306298393
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.929 |
| LogS | -3.875 | LogD | 3.405 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.391 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.991 |
| F30 % | 0.947 | Caco-2 | -4.365 |
| MDCK | -4.584 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.045 | PPB | 82.862 |
| VD | 1.32 | Fu | 1.361 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.571 | CYP1A2 substrate | 0.524 |
| CYP2A6 substrate | 0.881 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.46 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.645 | CYP2C9 inhibitor | 0.483 |
| CYP2C9 substrate | 0.819 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.419 | CYP2E1 substrate | 0.872 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.698 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.716 | CL | 11.036 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.135 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.51 | Rat Oral Acute Toxicity | 0.3 |
| FDAMDD | 0.418 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.894 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.994 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.551 | IGC50 | 5.643 |
| LC50FM | 5.7 | LC50DM | 5.946 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.324 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.006 | NR-Aromatase | 0.341 |
| NR-ER | 0.273 | NR-ER-LBD | 0.459 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.685 |
| SR-ATAD5 | 0.519 | SR-HSE | 0.096 |
| SR-MMP | 0.024 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.